Theoretical analysis of Polyethylene terephthalate (PET) adsorption on Co and Mn-doped ZnO (000-1)

María V. Gallegos,Walter G. Reimers,C. Romina Luna,Laura C. Damonte,Jorge Sambeth,Jorge Marchetti,Alfredo Juan

Molecular Catalysis（2022）

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摘要

•DFT study of PET adsorption on ZnO polar surface, pristine and Co and Mn-doped.•The dopants produce passivation, a blueshift, and an increased magnetic moment.•Hydroxyl and carbonyl groups are obtained for PET adsorption on the pristine surface.•After PET adsorption, the results showed that the Mn-doped is the better for it.•We propose the Mn-doped ZnO surface for a glycolysis process of PET.

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关键词

DFT,Glycolysis,Plastic,Polar surface

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